10 件のレコードが見つかりました。
Near-surface defects break symmetry in water adsorption on CeO2−x(111)
- ジャーナル論文
- 著者
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Oscar Custance (author) (この著者で検索)
;
Manuel González Lastre (author) (この著者で検索)
https://orcid.org/0009-0000-2299-6687
(unauthenticated)
;
Kyungmin Kim (author) (この著者で検索)
https://orcid.org/0000-0002-3147-5100
(unauthenticated)
;
Estefanía Fernández-Villanueva (author) (この著者で検索)
https://orcid.org/0000-0002-9419-0786
(unauthenticated)
;
Pablo Pou (author) (この著者で検索)
https://orcid.org/0000-0002-5854-8218
(unauthenticated)
;
Masayuki Abe (author) (この著者で検索)
https://orcid.org/0000-0001-5619-3911
(unauthenticated)
;
Hossein Sepehri-Amin (author) (この著者で検索)
;
Shigeki Kawai (author) (この著者で検索)
;
M. Verónica Ganduglia-Pirovano (author) (この著者で検索)
https://orcid.org/0000-0003-2408-8898
(unauthenticated)
;
Ruben Perez (author) (この著者で検索)
https://orcid.org/0000-0001-5896-541X
(unauthenticated)
- キーワード
- scanning probe microscopy, cerium dioxide, water, surface, thin films, density functional theory
- 刊行年月日
- 2026-01-23
- 更新時刻
- 2026-02-08 08:30:20 +0900
First-principles thermodynamic modeling for the Al-Nb-Ni ternary system
- ジャーナル論文
- 著者
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Arkapol Saengdeejing (author) (この著者で検索)National Institute for Materials Science
;
Ryoji Sahara (author) (この著者で検索)National Institute for Materials Science
;
Yoshiaki Toda (author) (この著者で検索)National Institute for Materials Science
- キーワード
- CALPHAD, density functional theory, SQS, first principles, thermodynamic database, Al-Nb-Ni
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2024-12-05 12:47:48 +0900
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
- ジャーナル論文
- 著者
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Atsunori Ikezawa (author) (この著者で検索)
https://orcid.org/0000-0002-8857-7159
(unauthenticated)
Tokyo Institute of Technology
;
KOYAMA, Yukinori (author) (この著者で検索)National Institute for Materials Science Research and Services Division of Materials Data and Integrated System/Device Materials Informatics Group
;
;Tadaaki Nishizawa (author) (この著者で検索)Tokyo Institute of TechnologyHajime Arai (author) (この著者で検索)
https://orcid.org/0000-0001-6695-637X
(unauthenticated)
Tokyo Institute of Technology
- キーワード
- proton battery, molybdenum trioxide, operando x-ray diffraction, density functional theory
- 刊行年月日
- 2023-01-06
- 更新時刻
- 2024-01-05 22:11:59 +0900
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
- ジャーナル論文
- 著者
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;Haruka Yoshikawa (author) (この著者で検索)National Institute for Materials Science;Farid Labib (author) (この著者で検索)Ya Xu (author) (この著者で検索)National Institute for Materials Science
;
Ryuji Tamura (author) (この著者で検索)
- キーワード
- catalyst, approximant crystals, acetylene hydrogenation, density functional theory
- 刊行年月日
- 2023-10-01
- 更新時刻
- 2024-09-20 12:30:21 +0900
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
- ジャーナル論文
- 著者
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;Koki Ozawa (author) (この著者で検索)Toyota Central R&D Labs. Inc;Tomoharu Okada (author) (この著者で検索)Hiroyuki Matsui (author) (この著者で検索)Yamagata University Research Center for Organic Electronics (ROEL)
- キーワード
- Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors
- 刊行年月日
- 2024-12-31
- 更新時刻
- 2024-06-04 08:30:18 +0900
Computational material screening for electrode materials of BaSi2 solar cells
- ジャーナル論文
- 著者
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;Tomoaki Yazaki (author) (この著者で検索)University of Yamanashi a Center for Crystal Science and Technology;Keisuke Arimoto (author) (この著者で検索);Junji Yamanaka (author) (この著者で検索)Kosuke O. Hara (author) (この著者で検索)
- キーワード
- Solar cells, metallic electrode, high-throughput virtual screening, work function, melting point, density functional theory
- 刊行年月日
- 2026-12-31
- 更新時刻
- 2026-03-07 12:30:04 +0900
Systematic C–C Bond Cleavage in Oligomers via Diels–Alder Reaction on Au(111)
- ジャーナル論文
- 著者
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;Donglin Li (author) (この著者で検索)Tatsuhiko Ohto (author) (この著者で検索)
https://orcid.org/0000-0001-8681-3800
(unauthenticated)
Nagoya University
;
Tomohiko Nishiuchi (author) (この著者で検索)
https://orcid.org/0000-0002-2113-0731
(unauthenticated)
Osaka University
;
;Shino Takeuchi (author) (この著者で検索)Osaka University;Yuki Nishide (author) (この著者で検索)Nagoya UniversityHajime Kimizuka (author) (この著者で検索)
https://orcid.org/0000-0002-4610-9760
(unauthenticated)
Nagoya University
;
Takashi Kubo (author) (この著者で検索)
https://orcid.org/0000-0001-6809-7396
(unauthenticated)
Osaka University
;
Shigeki Kawai (author) (この著者で検索)
- キーワード
- on-surface synthesis, fragmentation, Diels-Alder reaction, scanning tunneling microscopy, density functional theory, oligonomers
- 刊行年月日
- 2025-10-14
- 更新時刻
- 2025-10-21 16:06:44 +0900
Spin State in Au Porphyrins Modulated by Charge Transfer on Au(111)
- ジャーナル論文
- 著者
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Donglin Li (author) (この著者で検索)National Institute for Materials Science Center for Basic Research on Materials
;
Manish Kumar (author) (この著者で検索)
https://orcid.org/0009-0005-7813-5209
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic
;
;Oleksandr Stetsovych (author) (この著者で検索)Institute of Physics, Academy of Sciences of the Czech RepublicBenjamin Lowe (author) (この著者で検索)
https://orcid.org/0000-0002-5157-7737
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic,
;
;Rima Sengupta (author) (この著者で検索)Ritsumeikan UniversityHironobu Hayashi (author) (この著者で検索)National Institute for Materials Science Center for Basic Research on Materials
;
Hiromitsu Maeda (author) (この著者で検索)
https://orcid.org/0000-0001-9928-1655
(unauthenticated)
Ritsumeikan University
;
Pavel Jelínek (author) (この著者で検索)
https://orcid.org/0000-0002-5645-8542
(unauthenticated)
Institute of Physics, Academy of Sciences of the Czech Republic
;
Shigeki Kawai (author) (この著者で検索)National Institute for Materials Science Center for Basic Research on Materials
- キーワード
- scanning tunneling microscopy, noncontact atomic force microscopy, single-molecule spintronics, Au porphrins, spin-state modulation, molecule magnets, density functional theory
- 刊行年月日
- 2026-04-08
- 更新時刻
- 2026-04-09 15:00:14 +0900
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
- 雑誌
- コレクション
- Research Highlights
- 著者
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- キーワード
- artificial intelligence, organic molecules, molecule design, density functional theory, photofunctional molecules
- 刊行年月日
- 2018-12-20
- 更新時刻
- 2023-12-25 00:30:22 +0900
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
- 雑誌
- コレクション
- Research Highlights
- 著者
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International Center for Materials Nanoarchitectonics (WPI-MANA) (author) (この著者で検索)National Institute for Materials Science
- キーワード
- density functional theory, germanene, graphene, hexagonal boron nitride, Raman spectroscopy, van der Waals materials, Ag(111), silicene
- 刊行年月日
- 2021-07-15
- 更新時刻
- 2023-12-26 21:46:24 +0900